4-phenyl-9-[3-(trifluoromethyl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205085
• Molecular Formular: C24H16F3NO3
• Molecular Mass: 423.3839496
• Monoisotopic Mass: 423.10822804
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1)c1ccccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H16F3NO3/c25-24(26,27)16-7-4-8-17(11-16)28-13-20-21(30-14-28)10-9-18-19(12-22(29)31-23(18)20)15-5-2-1-3-6-15/h1-12H,13-14H2
• InChIKey: MZQTXRXSHZZAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-9-[3-(trifluoromethyl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-phenyl-9-[3-(trifluoromethyl)phenyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260995
• PubChem CID: 1771867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7078285
• LogD (pH = 7.4): 5.7078285
• Log P: 5.7078285
• Molar Refractivity: 119.4199 cm^3
• Polarizability: 40.635246 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds